(4-cyano-3-methoxyphenyl)boronic acid

• ChemBase ID: 803387
• Molecular Formular: C8H8BNO3
• Molecular Mass: 176.96502
• Monoisotopic Mass: 177.05972352
• SMILES: B(O)(O)c1cc(c(cc1)C#N)OC
• Canonical SMILES: COc1cc(ccc1C#N)B(O)O
• InChI: InChI=1S/C8H8BNO3/c1-13-8-4-7(9(11)12)3-2-6(8)5-10/h2-4,11-12H,1H3
• InChIKey: YWZHJSBHFAFASK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-cyano-3-methoxyphenyl)boronic acid
• IUPAC Traditional name: 4-cyano-3-methoxyphenylboronic acid
• Synonyms: 4-CYANO-3-METHOXYPHENYLBORONIC ACID

Database IDs

• CAS Number: 677777-45-6

CALCULATED PROPERTIES

• Acid pKa: 8.582003
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2017425
• LogD (pH = 7.4): 1.1745839
• Log P: 1.2021
• Molar Refractivity: 42.7883 cm^3
• Polarizability: 17.898043 Å^3
• Polar Surface Area: 73.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%